Nicotinamide Adenine Dinucleotide Cyclohexanone
Thuốc Gốc
Small Molecule
CTHH: C27H35N7O15P2
PTK: 759.5522
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H35N7O15P2
Phân tử khối
759.5522
Monoisotopic mass
759.166636509
InChI
InChI=1S/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/t13-,16-,17-,19-,20-,21+,22+,26+,27+/m0/s1
InChI Key
InChIKey=HTFHWJHTWKCYLR-RMBGOBTOSA-N
IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-[(1S)-2-oxocyclohexyl]-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-[(1S)-2-oxocyclohexyl]-1$l^{5}-pyridin-1-ylium
SMILES
NC(=O)C1=C[N+](=CC=C1[C@@H]1CCCCC1=O)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
1.71e+00 g/l
logP
-9.3
logS
-2.7
pKa (strongest acidic)
-7
pKa (Strongest Basic)
5
PSA
338.16 Å2
Refractivity
167.73 m3·mol-1
Polarizability
69.15 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
16
H Bond Donor Count
7
Physiological Charge
-1
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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